Documentation for module glbopt_minhop

Routines for the Minima Hopping global optimization scheme

source: glbopt_minhop.F
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public Types:

minhop_type
...

public Subroutines/Functions:

SUBROUTINE
minhop_finalize (this)
Finalizes master for Minima Hopping
Initializes master for Minima Hopping
SUBROUTINE
minhop_steer (this, report, cmd)
Central steering routine of Minima Hopping

public Types:

TYPE :: minhop_type

...


DIMENSION(:), ALLOCATABLE :: history ...
DIMENSION(:), ALLOCATABLE :: worker_state ...
DIMENSION(:), ALLOCATABLE :: minima_state ...
INTEGER
:: n_minima = 0 ...
REAL(dp)
:: beta1 = 0 ...
REAL(dp)
:: beta2 = 0 ...
REAL(dp)
:: beta3 = 0 ...
REAL(dp)
:: eaccept0 = 0 ...
REAL(dp)
:: temp_init = 0 ...
REAL(dp)
:: temp_max = 0 ...
REAL(dp)
:: temp_min = 0 ...
REAL(dp)
:: alpha1 = 0 ...
REAL(dp)
:: alpha2 = 0 ...
INTEGER
:: n_accepted = 0 ...
INTEGER
:: n_rejected = 0 ...
INTEGER
:: iw = 0 ...
INTEGER
:: n_workers = 0 ...
LOGICAL
:: share_history = .FALSE. ...

SUBROUTINEminhop_finalize(this)

Finalizes master for Minima Hopping

Arguments:
:: this ...

SUBROUTINEminhop_init(this, glbopt_section, n_workers, iw)

Initializes master for Minima Hopping

Arguments:
:: this ...
POINTER
:: glbopt_section ...
INTEGER,
INTENT(in)
:: n_workers ...
INTEGER,
INTENT(in)
:: iw ...

SUBROUTINEminhop_steer(this, report, cmd)

Central steering routine of Minima Hopping

Arguments:
:: this ...
:: report ...
:: cmd ...

private Parameters/Types:

private Types:

TYPE :: minima_state_type

...


REAL(dp)
:: eaccept = -1.0 ...
REAL(dp)
:: temp = -1.0 ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: pos ...
REAL(dp)
:: epot = -1.0 ...
:: fp ...
LOGICAL
:: disabled = .FALSE. ...
INTEGER
:: n_active = 0 ...
INTEGER
:: n_sampled = 0 ...

TYPE :: worker_state_type

...


REAL(dp)
:: eaccept = -1.0 ...
REAL(dp)
:: temp = -1.0 ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: pos ...
REAL(dp)
:: epot = -1.0 ...
:: fp ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: pos_hop ...
REAL(dp)
:: epot_hop = HUGE(1.0) ...
:: fp_hop ...
INTEGER
:: minima_id = -1 ...
INTEGER
:: iframe = 1 ...